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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Jan-2018RKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-650.403651087; Eh
thumbnail.jpeg29-Jan-2018R_napKuniyil, RosithaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g(d)-803.930713522; Eh
Login required8-Oct-2019/Racemization/Al_Cat/BnNH2 BnNH2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-326.892549497; Eh
Login required8-Oct-2019/Racemization/Al_Cat/BnNH3 BnNH3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-327.364025657; Eh
Login required8-Oct-2019/Racemization/Al_Cat/CC_Alk CC_AlkGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-456.399402698; Eh
Login required8-Oct-2019/Racemization/Al_Cat/Ensemble EnsembleGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-783.847573025; Eh
Login required8-Oct-2019/Racemization/Al_Cat/EnsembleBn_OCC EnsembleBn_OCCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-783.847601737; Eh
Login required8-Oct-2019/Racemization/Al_Cat/Ep_Alk Ep_AlkGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-267.772995968; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC TS_CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(D)-2214.95562318; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/Next NextGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(D)-2214.94492594; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Ax TS_AxGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-2215.44947194; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_EqGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-2215.44043036; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC FCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-2026.91683779; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/FC_H FC_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-2026.94080460; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_HGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-2026.91103706; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/After AfterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-2215.50824931; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before BeforeGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-2215.51032479; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Scan ScanGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-31G(D)-2215.00017560; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/TS_Insertion TS_InsertionGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-2215.49396577; Eh
Login required8-Oct-2019/Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/FC_Alter FC_AlterGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-2026.92621103; Eh